polymlp-00188 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2367.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred192.png

Equation of state

../../../../_images/polymlp_eos192.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep192.png

Phonon density of states

../../../../_images/polymlp_phonon_dos192.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-0.73502

-0.73692

icsd-246446-[Bi(III)]

-0.73502

-0.73692

icsd-162256-[Ga]

-0.73491

-0.73469

icsd-52412-[Sc]

-0.7349

-0.73764

icsd-652876-[hcp-Mg]

-0.73484

-0.73479

icsd-653381-[U]

-0.73479

-0.73529

icsd-157920-[IrV]

-0.73448

-0.73537

icsd-189460-[MnP]

-0.7344

-0.73388

icsd-31170-[C(P63mc)]

-0.73324

-0.73681

icsd-42679-[Sb(mP4)]

-0.73198

-0.73245

icsd-652633-[Sm]

-0.7318

-0.73288

icsd-616526-[As]

-0.73053

-0.73088

icsd-15535-[O2(hR2)]

-0.73053

-0.73033

icsd-653045-[Se(gamma)]

-0.73052

-0.73088

icsd-97742-[Sb2Te3]

-0.73052

-0.73149

icsd-161381-[K(HP)]

-0.7305

-0.73194

icsd-52916-[La]

-0.73047

-0.73194

icsd-52501-[Te(mP4)]

-0.73043

-0.7316

icsd-189786-[Si(oS16)]

-0.73012

-0.73011

icsd-104296-[Hg(LT)]

-0.72963

-0.72693

icsd-248500-[O2(mS4)]

-0.72945

-0.73007

icsd-52914-[ccp-Cu]

-0.72908

-0.72739

icsd-236858-[O8]

-0.72903

-0.72868

icsd-639810-[In]

-0.72903

-0.7279

icsd-194468-[I2]

-0.729

-0.7286

icsd-168172-[I(Immm)]

-0.72897

-0.72806

icsd-108682-[Pr(hP6)]

-0.72825

-0.72525

icsd-248474-[Pu(oF8)]

-0.72301

-0.72376

icsd-30606-[Se(beta)]

-0.71858

-0.71962

icsd-43539-[Ga(Cmcm)]

-0.71812

-0.71917

icsd-182760-[C(C2/m)]

-0.71666

-0.71862

icsd-76041-[U(beta)]

-0.71393

-0.71522

icsd-109012-[Li(cI16)]

-0.71392

-0.71002

icsd-642937-[Mn(cP20)]

-0.71115

-0.70993

icsd-108326-[Cr3Si]

-0.71112

-0.70851

icsd-43058-[Mn(alpha)-Mn(cI58)]

-0.71042

-0.71073

icsd-280872-[Ta(tP30)]

-0.70785

-0.70899

icsd-76166-[U(beta)-CrFe]

-0.70777

-0.70902

icsd-165132-[B28]

-0.70388

-0.70271

icsd-165725-[Co(tP28)]

-0.7014

-0.70419

icsd-26482-[N2(cP8)]

-0.70122

-0.70171

icsd-27249-[CO]

-0.7012

-0.70172

icsd-105489-[FeB]

-0.69755

-0.69482

icsd-31829-[Graphite(3R)]

-0.69455

-0.69407

icsd-167204-[Ge(hP8)]

-0.69417

-0.69401

icsd-609832-[P(black)]

-0.69067

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69066

-0.69058

icsd-187431-[CaHg2]

-0.68938

-0.6908

icsd-2091-[Se3S5]

-0.68614

-0.68777

icsd-57192-[Cs(tP8)]

-0.68537

-0.68398

icsd-109018-[Cs(HP)]

-0.68426

-0.68437

icsd-26463-[S12]

-0.68385

-0.68591

icsd-653797-[Pu(mS34)]

-0.6823

-0.68225

icsd-56897-[SmNiSb]

-0.68156

-0.68438

icsd-656457-[Po(hR1)]

-0.68146

-0.68358

icsd-43216-[Sn(tI2)]

-0.67981

-0.67841

icsd-76156-[bcc-W]

-0.67977

-0.67837

icsd-43251-[S8(Fddd)]

-0.66972

-0.66896

icsd-644520-[N2(epsilon)]

-0.66914

-0.66999

icsd-109035-[Ca.15Sn.85]

-0.66631

-0.66564

icsd-189436-[B(tP50)]

-0.657

-0.65738

icsd-37090-[S6]

-0.65403

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64759

-0.64738

icsd-653719-[Bi]

-0.63931

-0.63957

icsd-56503-[GaSb]

-0.63919

-0.63965

icsd-236662-[Sn]

-0.63913

-0.63966

icsd-182732-[BN(P1)]

-0.6124

-0.61509

icsd-109027-[Sr(HP)]

-0.6124

-0.61045

icsd-181082-[C(P1)]

-0.6124

-0.61045

icsd-43211-[Po(alpha)]

-0.61239

-0.61045

icsd-28540-[H2]

-0.61239

-0.61343

icsd-162242-[Ca(III)]

-0.61227

-0.61189

icsd-62747-[B(hR12)]

-0.60494

-0.6057

icsd-109028-[Bi(I4/mcm)]

-0.55924

-0.55808

icsd-193439-[Graphite(2H)]

-0.51071

-0.51027

icsd-24892-[N2]

-0.50806

-0.50622

icsd-88815-[Graphite(oS16)]

-0.50702

-0.50954

icsd-88820-[Si(HP)]

-0.48268

-0.48405

icsd-245956-[Ge]

-0.48253

-0.48358

icsd-173517-[Ge(HP)]

-0.43997

-0.43617

icsd-245950-[Ge(cF136)]

-0.43825

-0.43908

icsd-30101-[Wurtzite-ZnS(2H)]

-0.41847

-0.41801

icsd-41979-[Diamond-C(cF8)]

-0.40885

-0.40836

icsd-181908-[Si(I4/mmm)]

-0.40222

-0.40205

icsd-185973-[C3N2]

-0.35282

-0.35269

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.6886

4.5093

4.5093

4.5093

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.7467

5.8869

5.8869

2.9937

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3629

3.0555

3.0555

3.137

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.9452

3.0495

3.0495

25.6954

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

184.06

3.0678

5.2787

11.3661

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

300.732

6.6998

6.6998

6.6998

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0404

3.0015

3.0015

3.0015

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.6886

4.5093

4.5093

4.5093

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9609

3.6078

3.6078

3.6078

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.9817

3.0376

3.0376

5.7541

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

46.6

51.1

34.0

0.0

0.0

0.0

51.1

46.6

34.0

0.0

0.0

0.0

34.0

34.0

63.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

14.9
Elastic constants [Sn]

1

2

3

4

5

6

53.2

20.2

22.7

0.0

0.0

0.0

20.2

53.2

22.7

0.0

0.0

0.0

22.7

22.7

58.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

48.6

28.4

31.3

0.0

0.0

0.0

28.4

52.0

28.4

0.0

0.0

0.0

31.3

28.4

48.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

67.2

38.4

30.6

0.0

0.0

0.0

38.4

67.1

30.6

3.3

0.0

0.0

30.6

30.6

33.8

0.0

0.0

0.0

0.0

3.3

0.0

5.1

0.0

0.0

0.0

0.0

0.0

0.0

5.1

0.0

0.0

0.0

0.0

0.0

0.0

15.4
Elastic constants [La]

1

2

3

4

5

6

61.0

37.7

32.0

0.0

0.0

0.0

37.7

65.2

31.1

0.0

0.0

0.0

32.0

31.1

34.0

0.0

0.0

0.0

0.0

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

3.3

0.0

0.0

0.0

0.0

0.0

0.0

12.9
Elastic constants [diamond]

1

2

3

4

5

6

12.3

16.2

16.2

0.0

0.0

0.0

16.2

12.3

16.2

0.0

0.0

0.0

16.2

16.2

12.3

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1
Elastic constants [sc]

1

2

3

4

5

6

62.8

14.9

14.9

0.0

0.0

0.0

14.9

62.8

14.9

0.0

0.0

0.0

14.9

14.9

62.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

63.7

34.0

34.0

0.0

0.0

0.0

34.0

63.7

34.0

0.0

0.0

0.0

34.0

34.0

63.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

23.3

46.3

46.3

0.0

0.0

0.0

46.3

23.3

46.3

0.0

0.0

0.0

46.3

46.3

23.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [hcp]

1

2

3

4

5

6

74.2

38.8

28.8

0.0

0.0

0.0

38.8

74.5

28.8

0.0

0.0

0.0

28.8

28.8

35.2

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

19.5